MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00289361

Type: Ionized
Formula: C₂₀H₂₃N₄O₂+

SMILES:

O=C1N(N=C(c2c1cccc2)c1ccc(cc1)C(=O)NCC[NH+](C)C)C

InChI:

InChI=1/C20H22N4O2/c1-23(2)13-12-21-19(25)15-10-8-14(9-11-15)18-16-6-4-5-7-17(16)20(26)24(3)22-18/h4-11H,12-13H2,1-3H3,(H,21,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1719 kcal/mol

Physical Properties
Molecular Weight: 351.43 g/mol	logS: -3.87299	SlogP: 0.3989	Reactive groups: 0

Topological Properties
Globularity: 0.0386742	Sterimol/B1: 1.969	Sterimol/B2: 3.54625	Sterimol/B3: 4.23802
Sterimol/B4: 8.93962	Sterimol/L: 19.0046

Surface and Volume Properties
Accessible surface: 643.368	Positive charged surface: 477.851	Negative charged surface: 165.517	Volume: 353.75
Hydrophobic surface: 494.628	Hydrophilic surface: 148.74

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00289360
ASINEX-ZINC03644955